Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings

An Unusually Small Singlet-Triplet Gap in a Quinoidal 1,6-Methano[10]annulene Resulting from Baird’s 4nπ-Electron Triplet Stabilization

(2015) Benjamin C. Streifel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The excited state antiaromatic benzene ring: a molecular Mr Hyde?

(2015) Raffaello Papadakis et al.   CHEMICAL SOCIETY REVIEWS

Quantifying aromaticity with electron delocalisation measures

(2015) Ferran Feixas et al.   CHEMICAL SOCIETY REVIEWS

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

(2015) David W. Small et al.   JOURNAL OF CHEMICAL PHYSICS

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electron Localization of Anions Probed by Nitrile Vibrations

(2015) Tomoyasu Mani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reversal of Hückel (anti)aromaticity in the lowest triplet states of hexaphyrins and spectroscopic evidence for Baird's rule

(2015) Young Mo Sung et al.   Nature Chemistry

Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations

(2014) Martin Rosenberg et al.   CHEMICAL REVIEWS

Impact of Ground- and Excited-State Aromaticity on Cyclopentadiene and Silole Excitation Energies and Excited-State Polarities

(2014) Kjell Jorner et al.   CHEMISTRY-A EUROPEAN JOURNAL

High-Level ab Initio Predictions for the Ionization Energy, Electron Affinity, and Heats of Formation of Cyclopentadienyl Radical, Cation, and Anion, C5H5/C5H5+/C5H5–

(2014) Po-Kam Lo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles

(2012) Alessandro Soncini et al.   CHEMISTRY-A EUROPEAN JOURNAL

Exploration of the π-Electronic Structure of Singlet, Triplet, and Quintet States of Fulvenes and Fulvalenes Using the Electron Localization Function

(2012) Christian Dahlstrand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exciting excited-state aromaticity

(2012) Henrik Ottosson   Nature Chemistry

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Air- and Heat-Stable Planar Tri-p-quinodimethane with Distinct Biradical Characteristics

(2011) Xiaozhang Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

(2011) Ferran Feixas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Jahn-Teller Effects in Molecular Cations Studied by Photoelectron Spectroscopy and Group Theory

(2009) Hans Jakob Wörner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Spectra of the dications of benzene, naphthalene and azulene

(2008) John H.D. Eland   CHEMICAL PHYSICS

Triplet-State Aromaticity of 4nπ-Electron Monocycles: Analysis of Bifurcation in the π Contribution to the Electron Localization Function

(2008) Sebastien Villaume et al.   CHEMPHYSCHEM

Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

(2008) Marcos Mandado et al.   JOURNAL OF CHEMICAL PHYSICS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Ground- and Excited-State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene

(2008) Peter B. Karadakov   JOURNAL OF PHYSICAL CHEMISTRY A

Aromaticity and Antiaromaticity in the Low-Lying Electronic States of Cyclooctatetraene

(2008) Peter B. Karadakov   JOURNAL OF PHYSICAL CHEMISTRY A

Ring-current aromaticity in open-shell systems

(2007) A. Soncini et al.   CHEMICAL PHYSICS LETTERS